N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline

C21H27F4N5O — CID 145373433

IUPACN-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline
SMILESCCCC/C(N)=C/N(N)c1ccc(NC=O)cc1F.CNc1ccccc1C(F)(F)F
InChIInChI=1S/C13H19FN4O.C8H8F3N/c1-2-3-4-10(15)8-18(16)13-6-5-11(17-9-19)7-12(13)14;1-12-7-5-3-2-4-6(7)8(9,10)11/h5-9H,2-4,15-16H2,1H3,(H,17,19);2-5,12H,1H3/b10-8-;
InChIKeyXVVBXKCOFXYEAR-DQMXGCRQSA-N
MW441.47 g/mol
LogP4.81
Rot. Bonds8

About N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline

N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline (PubChem CID 145373433) has the molecular formula C21H27F4N5O and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline
PubChem CID145373433
Molecular FormulaC21H27F4N5O
Molecular Weight441.47 g/mol
Exact Mass441.22
IUPAC NameN-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline
SMILESCCCC/C(N)=C/N(N)c1ccc(NC=O)cc1F.CNc1ccccc1C(F)(F)F
InChIInChI=1S/C13H19FN4O.C8H8F3N/c1-2-3-4-10(15)8-18(16)13-6-5-11(17-9-19)7-12(13)14;1-12-7-5-3-2-4-6(7)8(9,10)11/h5-9H,2-4,15-16H2,1H3,(H,17,19);2-5,12H,1H3/b10-8-;
InChIKeyXVVBXKCOFXYEAR-DQMXGCRQSA-N
XLogP4.81
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(propan-2-ylamino)-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)phenyl]acetamide
CID 20379002
ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 66955296
[(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea
CID 88564943
[4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid
CID 90417492
1-[4-(5-Methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122494934
1-[4-[5-(1-Fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130470884
1-[4-(5-Butyl-1,2-dihydrotriazol-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130470889
1-[4-[5-(3-Methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130471115
1-[4-(5-Butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130471133
N-[3-fluoro-4-[(4-fluorophenyl)methylamino]-2-methylphenyl]acetamide
CID 132226182
N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline
CID 138709342
N-(4-fluoroanilino)-N-[2-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]formamide
CID 141137841

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline?
The IUPAC name of N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline (CID 145373433) is N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline is CCCC/C(N)=C/N(N)c1ccc(NC=O)cc1F.CNc1ccccc1C(F)(F)F.
What is the InChIKey of N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline?
The InChIKey is XVVBXKCOFXYEAR-DQMXGCRQSA-N. The full InChI is InChI=1S/C13H19FN4O.C8H8F3N/c1-2-3-4-10(15)8-18(16)13-6-5-11(17-9-19)7-12(13)14;1-12-7-5-3-2-4-6(7)8(9,10)11/h5-9H,2-4,15-16H2,1H3,(H,17,19);2-5,12H,1H3/b10-8-;.
What are the key properties of N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline?
N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline has a molecular weight of 441.47 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 145373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).